------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -156.1086906133 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5214 6.0000 -0.5214 3.8215 3.8215 0.0000 1 0 0.8295 1.0000 0.1705 0.9236 0.9236 0.0000 2 0 0.8282 1.0000 0.1718 0.9314 0.9314 -0.0000 3 0 0.8295 1.0000 0.1705 0.9236 0.9236 0.0000 4 0 6.1618 6.0000 -0.1618 3.8424 3.8424 -0.0000 5 0 0.8297 1.0000 0.1703 0.9355 0.9355 -0.0000 6 0 6.1618 6.0000 -0.1618 3.8424 3.8424 -0.0000 7 0 0.8297 1.0000 0.1703 0.9355 0.9355 -0.0000 8 0 6.5214 6.0000 -0.5214 3.8215 3.8215 0.0000 9 0 0.8295 1.0000 0.1705 0.9236 0.9236 0.0000 10 0 0.8295 1.0000 0.1705 0.9236 0.9236 -0.0000 11 0 0.8282 1.0000 0.1718 0.9314 0.9314 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.948728 0 6 2 1 0.959513 0 6 3 1 0.948740 0 6 4 6 0.978544 4 6 5 1 0.947693 4 6 6 6 1.962216 6 6 7 1 0.947693 6 6 8 6 0.978544 8 6 9 1 0.948731 8 6 10 1 0.948736 8 6 11 1 0.959513 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 2 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 2 prop. index: 1 SCF Energy: -156.1096390395 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 3 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 3 prop. index: 1 SCF Energy: -156.1096468543 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 4 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 4 prop. index: 1 SCF Energy: -156.1096487301 # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 5 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 5 prop. index: 1 SCF Energy: -156.1096489759 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 5 prop. index: 1 Number of atoms : 12 Threshold for printing : 0.1000000 Number of bond orders printed : 11 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 6.5223 6.0000 -0.5223 3.8253 3.8253 0.0000 1 0 0.8284 1.0000 0.1716 0.9223 0.9223 0.0000 2 0 0.8275 1.0000 0.1725 0.9302 0.9302 -0.0000 3 0 0.8284 1.0000 0.1716 0.9223 0.9223 0.0000 4 0 6.1635 6.0000 -0.1635 3.8484 3.8484 -0.0000 5 0 0.8300 1.0000 0.1700 0.9345 0.9345 0.0000 6 0 6.1635 6.0000 -0.1635 3.8484 3.8484 0.0000 7 0 0.8300 1.0000 0.1700 0.9345 0.9345 0.0000 8 0 6.5223 6.0000 -0.5223 3.8253 3.8253 -0.0000 9 0 0.8284 1.0000 0.1716 0.9223 0.9223 0.0000 10 0 0.8284 1.0000 0.1716 0.9223 0.9223 0.0000 11 0 0.8275 1.0000 0.1725 0.9302 0.9302 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 1 0.949354 0 6 2 1 0.959809 0 6 3 1 0.949359 0 6 4 6 0.981464 4 6 5 1 0.947838 4 6 6 6 1.967456 6 6 7 1 0.947838 6 6 8 6 0.981464 8 6 9 1 0.949356 8 6 10 1 0.949357 8 6 11 1 0.959809 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 5 prop. index: 1 Filename : buthen.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0000215344 Electronic Contribution: 0 0 0.000000 1 0.000000 2 -0.000031 Nuclear Contribution: 0 0 -0.000000 1 -0.000000 2 0.000039 Total Dipole moment: 0 0 0.000000 1 -0.000000 2 0.000008 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 5 prop. index: 1 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----------------------------------------------------------- $ THERMOCHEMISTRY_Energies description: The Thermochemistry energies geom. index: 5 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 56.1080000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -156.1096489759 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0024411852 Number of frequencies : 36 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 184.041189 7 236.602951 8 264.040563 9 303.777537 10 534.819277 11 836.613398 12 940.860457 13 1071.454462 14 1109.055496 15 1148.476442 16 1178.797757 17 1186.397723 18 1269.416923 19 1454.909157 20 1456.915104 21 1566.485525 22 1569.114580 23 1626.161128 24 1626.230792 25 1636.677866 26 1642.914968 27 1915.485931 28 3187.542264 29 3188.616847 30 3233.800716 31 3233.885782 32 3264.149998 33 3266.306456 34 3309.796145 35 3315.007319 Zero Point Energy (Hartree) : 0.1156360407 Inner Energy (Hartree) : -155.9887392072 Enthalpy (Hartree) : -155.9877949981 Electronic entropy : 0.0000000000 Rotational entropy : 0.0107734545 Vibrational entropy : 0.0039956557 Translational entropy : 0.0107734545 Entropy : 0.0328219008 Gibbs Energy (Hartree) : -156.0206168989 Is Linear : false # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 1 Coordinates: 0 C -1.960720000000 -0.079245000000 0.000000000000 1 H -2.500706000000 0.290014000000 0.882484000000 2 H -2.018945000000 -1.174085000000 -0.000553000000 3 H -2.500999000000 0.290936000000 -0.881912000000 4 C -0.535992000000 0.395999000000 0.000021000000 5 H -0.389679000000 1.478877000000 0.000084000000 6 C 0.535991000000 -0.395997000000 -0.000034000000 7 H 0.389676000000 -1.478874000000 -0.000135000000 8 C 1.960720000000 0.079243000000 0.000007000000 9 H 2.500796000000 -0.290414000000 0.882267000000 10 H 2.500908000000 -0.290541000000 -0.882130000000 11 H 2.018949000000 1.174083000000 -0.000063000000 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 2 Coordinates: 0 C -1.956137224586 -0.080172821017 0.000005509276 1 H -2.490061291078 0.285549628973 0.873177952645 2 H -2.015567005133 -1.162560832504 -0.000476343359 3 H -2.490324468941 0.286351934795 -0.872664915409 4 C -0.531098604975 0.392710069052 0.000011405837 5 H -0.385775337875 1.461874985663 0.000099666705 6 C 0.531098074439 -0.392709161886 -0.000056227871 7 H 0.385773574655 -1.461873985754 -0.000161979118 8 C 1.956137166590 0.080171518437 0.000009519432 9 H 2.490139556472 -0.285925296607 0.872975970795 10 H 2.490245316438 -0.285979648196 -0.872867285310 11 H 2.015569243993 1.162559609044 -0.000017273622 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 3 Coordinates: 0 C -1.956841793741 -0.080224430356 0.000006423372 1 H -2.490383505840 0.285884572729 0.873743960616 2 H -2.016226556021 -1.163211370002 -0.000419635005 3 H -2.490602236245 0.286591603514 -0.873297808922 4 C -0.530745094468 0.392499315456 0.000022780005 5 H -0.386472710238 1.462715981469 0.000126194394 6 C 0.530744734289 -0.392499049488 -0.000057562267 7 H 0.386471610371 -1.462715629163 -0.000176388632 8 C 1.956841693771 0.080223413937 0.000007396693 9 H 2.490450987394 -0.286242447202 0.873553100728 10 H 2.490534057385 -0.286236371643 -0.873488924749 11 H 2.016227813344 1.163210410749 0.000016463766 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 4 Coordinates: 0 C -1.957367498868 -0.080179192172 0.000007393133 1 H -2.490328692567 0.286227003276 0.874005544066 2 H -2.016630653123 -1.163275655994 -0.000346480000 3 H -2.490489684987 0.286811264311 -0.873645333407 4 C -0.530648457574 0.392362447329 0.000037055529 5 H -0.387808893177 1.462903725968 0.000160439284 6 C 0.530648247282 -0.392362816997 -0.000059751254 7 H 0.387808433831 -1.462904061636 -0.000193991480 8 C 1.957367359847 0.080178442502 0.000004331690 9 H 2.490381975483 -0.286562241898 0.873828930903 10 H 2.490435929782 -0.286477862201 -0.873822062657 11 H 2.016630934069 1.163274947513 0.000059924193 ------------------------ !GEOMETRY! ------------------------- Number of atoms: 12 Geometry Index: 5 Coordinates: 0 C -1.957481730902 -0.080167505607 0.000008011859 1 H -2.490164112025 0.286410601285 0.874040398702 2 H -2.016754744231 -1.163219503267 -0.000294530328 3 H -2.490283995452 0.286908181893 -0.873740942521 4 C -0.530679114415 0.392327506431 0.000046954299 5 H -0.388532641530 1.462893307685 0.000183965141 6 C 0.530678949964 -0.392328128283 -0.000061283743 7 H 0.388532432161 -1.462893919834 -0.000205740293 8 C 1.957481574423 0.080166844217 0.000002057066 9 H 2.490207294984 -0.286730568118 0.873873551005 10 H 2.490240451300 -0.286589690905 -0.873907849943 11 H 2.016754635723 1.163218874504 0.000091408756